Computational Chemistry

(Steven Felgate) #1

AM1 and PM3 perform similarly and usually give quite good geometries, but less
satisfactory heats of formation and relative energies. A modification of AM1 called
SAM1 (semi-ab initio method 1), relatively little-used, is said to be an improvement
over AM1. AM1 and SAM1 represent work by the group of M. J. S. Dewar. PM3 is
a version of AM1, by J. J. P. Stewart, differing mainly in a more automatic approach
to parameterization. Recent extensions of AM1 (RM1) and PM3 (PM6) seem to
represent substantial improvements and are likely to be the standard general-
purpose semiempirical methods in the near future.


References....................................................................



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  4. Ref 3, p 12

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  6. Chapter 5 of this book, reference [329]

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  17. Ref. 7, pp 90–91

  18. Ref. 10, p 76

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  20. INDO/S: Kotzian M, R€osch N, Zerner MC (1992) Theor Chim Acta 81:201 (b) ZINDO/S is a
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438 6 Semiempirical Calculations

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